6-methoxy-5-morpholin-4-yl-2-[(3E,5E)-7,7,7-trifluoro-3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-6-methylhepta-3,5-dienyl]-2,3-dihydroinden-1-one

C25H26F9NO4 — CID 154986868

IUPAC6-methoxy-5-morpholin-4-yl-2-[(3E,5E)-7,7,7-trifluoro-3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-6-methylhepta-3,5-dienyl]-2,3-dihydroinden-1-one
SMILESCOc1cc2c(cc1N1CCOCC1)CC(CC/C(=C\C=C(/C)C(F)(F)F)C(O)(C(F)(F)F)C(F)(F)F)C2=O
InChIInChI=1S/C25H26F9NO4/c1-14(23(26,27)28)3-5-17(22(37,24(29,30)31)25(32,33)34)6-4-15-11-16-12-19(35-7-9-39-10-8-35)20(38-2)13-18(16)21(15)36/h3,5,12-13,15,37H,4,6-11H2,1-2H3/b14-3+,17-5+
InChIKeyDPHXEQXQKOUEQZ-DMLHDEOASA-N
MW575.47 g/mol
LogP5.96
Rot. Bonds7

About 6-methoxy-5-morpholin-4-yl-2-[(3E,5E)-7,7,7-trifluoro-3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-6-methylhepta-3,5-dienyl]-2,3-dihydroinden-1-one

6-methoxy-5-morpholin-4-yl-2-[(3E,5E)-7,7,7-trifluoro-3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-6-methylhepta-3,5-dienyl]-2,3-dihydroinden-1-one (PubChem CID 154986868) has the molecular formula C25H26F9NO4 and a molecular weight of 575.47 g/mol. Its IUPAC name is 6-methoxy-5-morpholin-4-yl-2-[(3E,5E)-7,7,7-trifluoro-3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-6-methylhepta-3,5-dienyl]-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name6-methoxy-5-morpholin-4-yl-2-[(3E,5E)-7,7,7-trifluoro-3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-6-methylhepta-3,5-dienyl]-2,3-dihydroinden-1-one
PubChem CID154986868
Molecular FormulaC25H26F9NO4
Molecular Weight575.47 g/mol
Exact Mass575.17
IUPAC Name6-methoxy-5-morpholin-4-yl-2-[(3E,5E)-7,7,7-trifluoro-3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-6-methylhepta-3,5-dienyl]-2,3-dihydroinden-1-one
SMILESCOc1cc2c(cc1N1CCOCC1)CC(CC/C(=C\C=C(/C)C(F)(F)F)C(O)(C(F)(F)F)C(F)(F)F)C2=O
InChIInChI=1S/C25H26F9NO4/c1-14(23(26,27)28)3-5-17(22(37,24(29,30)31)25(32,33)34)6-4-15-11-16-12-19(35-7-9-39-10-8-35)20(38-2)13-18(16)21(15)36/h3,5,12-13,15,37H,4,6-11H2,1-2H3/b14-3+,17-5+
InChIKeyDPHXEQXQKOUEQZ-DMLHDEOASA-N
XLogP5.96
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.47
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-5-morpholin-4-yl-2-[(3E,5E)-7,7,7-trifluoro-3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-6-methylhepta-3,5-dienyl]-2,3-dihydroinden-1-one?
The IUPAC name of 6-methoxy-5-morpholin-4-yl-2-[(3E,5E)-7,7,7-trifluoro-3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-6-methylhepta-3,5-dienyl]-2,3-dihydroinden-1-one (CID 154986868) is 6-methoxy-5-morpholin-4-yl-2-[(3E,5E)-7,7,7-trifluoro-3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-6-methylhepta-3,5-dienyl]-2,3-dihydroinden-1-one.
What is the SMILES notation for 6-methoxy-5-morpholin-4-yl-2-[(3E,5E)-7,7,7-trifluoro-3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-6-methylhepta-3,5-dienyl]-2,3-dihydroinden-1-one?
The canonical SMILES for 6-methoxy-5-morpholin-4-yl-2-[(3E,5E)-7,7,7-trifluoro-3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-6-methylhepta-3,5-dienyl]-2,3-dihydroinden-1-one is COc1cc2c(cc1N1CCOCC1)CC(CC/C(=C\C=C(/C)C(F)(F)F)C(O)(C(F)(F)F)C(F)(F)F)C2=O.
What is the InChIKey of 6-methoxy-5-morpholin-4-yl-2-[(3E,5E)-7,7,7-trifluoro-3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-6-methylhepta-3,5-dienyl]-2,3-dihydroinden-1-one?
The InChIKey is DPHXEQXQKOUEQZ-DMLHDEOASA-N. The full InChI is InChI=1S/C25H26F9NO4/c1-14(23(26,27)28)3-5-17(22(37,24(29,30)31)25(32,33)34)6-4-15-11-16-12-19(35-7-9-39-10-8-35)20(38-2)13-18(16)21(15)36/h3,5,12-13,15,37H,4,6-11H2,1-2H3/b14-3+,17-5+.
What are the key properties of 6-methoxy-5-morpholin-4-yl-2-[(3E,5E)-7,7,7-trifluoro-3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-6-methylhepta-3,5-dienyl]-2,3-dihydroinden-1-one?
6-methoxy-5-morpholin-4-yl-2-[(3E,5E)-7,7,7-trifluoro-3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-6-methylhepta-3,5-dienyl]-2,3-dihydroinden-1-one has a molecular weight of 575.47 g/mol, XLogP of 5.96, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-5-morpholin-4-yl-2-[(3E,5E)-7,7,7-trifluoro-3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-6-methylhepta-3,5-dienyl]-2,3-dihydroinden-1-one is sourced from PubChem (CID 154986868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).